PC-Compounds ::= { { id { id cid 69314702 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, element { cl, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 17, 16, 8, 10, 26, 6, 16, 27, 8, 11, 7, 8, 23, 9, 24, 25, 13, 14, 11, 12, 15, 17, 28, 19, 29, 20, 30, 18, 31, 22, 18, 32, 21, 33, 21, 34, 35, 36, 37, 38 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 23, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -59638, 10, -4 }, { 37273, 10, -4 }, { -8028, 10, -4 }, { 18423, 10, -4 }, { -7406, 10, -4 }, { 14293, 10, -4 }, { 22876, 10, -4 }, { -285, 10, -4 }, { 21105, 10, -4 }, { -2101, 10, -3 }, { -2036, 10, -3 }, { -32903, 10, -4 }, { 11182, 10, -4 }, { 29396, 10, -4 }, { -32179, 10, -4 }, { 29556, 10, -4 }, { -44571, 10, -4 }, { -44238, 10, -4 }, { 9549, 10, -4 }, { 27764, 10, -4 }, { 17841, 10, -4 }, { 31359, 10, -4 }, { 17118, 10, -4 }, { 33521, 10, -4 }, { 20374, 10, -4 }, { -4803, 10, -4 }, { 12953, 10, -4 }, { -33005, 10, -4 }, { 4687, 10, -4 }, { 37146, 10, -4 }, { -32021, 10, -4 }, { -53397, 10, -4 }, { 1829, 10, -4 }, { 34215, 10, -4 }, { 1657, 10, -3 }, { 23084, 10, -4 }, { 40763, 10, -4 }, { 31652, 10, -4 } }, y { { 286, 10, -3 }, { -23811, 10, -4 }, { -4817, 10, -4 }, { -23324, 10, -4 }, { -8649, 10, -4 }, { -9606, 10, -4 }, { 92, 10, -4 }, { -7766, 10, -4 }, { 14559, 10, -4 }, { -3721, 10, -4 }, { -6156, 10, -4 }, { -896, 10, -4 }, { 22278, 10, -4 }, { 20203, 10, -4 }, { -5793, 10, -4 }, { -29083, 10, -4 }, { -574, 10, -4 }, { -2977, 10, -4 }, { 35642, 10, -4 }, { 33565, 10, -4 }, { 41285, 10, -4 }, { -43311, 10, -4 }, { -7836, 10, -4 }, { -2498, 10, -4 }, { -1136, 10, -4 }, { -3632, 10, -4 }, { -28609, 10, -4 }, { 95, 10, -3 }, { 1804, 10, -3 }, { 14281, 10, -4 }, { -7645, 10, -4 }, { -2692, 10, -4 }, { 41654, 10, -4 }, { 37958, 10, -4 }, { 5169, 10, -3 }, { -49443, 10, -4 }, { -47281, 10, -4 }, { -43738, 10, -4 } }, z { { 1248, 10, -3 }, { 11104, 10, -4 }, { 10094, 10, -4 }, { -2508, 10, -4 }, { -11791, 10, -4 }, { 471, 10, -4 }, { -8187, 10, -4 }, { -781, 10, -4 }, { -4235, 10, -4 }, { 5815, 10, -4 }, { -7875, 10, -4 }, { 12541, 10, -4 }, { -10277, 10, -4 }, { 5458, 10, -4 }, { -15465, 10, -4 }, { 3135, 10, -4 }, { 4832, 10, -4 }, { -8923, 10, -4 }, { -6626, 10, -4 }, { 9111, 10, -4 }, { 3068, 10, -4 }, { -1439, 10, -4 }, { 10949, 10, -4 }, { -7421, 10, -4 }, { -18816, 10, -4 }, { 19607, 10, -4 }, { -925, 10, -3 }, { 23231, 10, -4 }, { -17887, 10, -4 }, { 10252, 10, -4 }, { -26158, 10, -4 }, { -14788, 10, -4 }, { -11338, 10, -4 }, { 16663, 10, -4 }, { 5911, 10, -4 }, { 2239, 10, -4 }, { 2484, 10, -4 }, { -12365, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0421A88E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 410399, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35629, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10074138 170 17038641592995887202", "11640471 11 17844250837668071661", "12293681 4 17688868636299457685", "12553582 1 18339361838642257950", "12633257 1 16951965287655875825", "12788726 201 17397821289460625546", "13134695 92 18337107869558208830", "13140716 1 18122347040900460328", "13533116 47 18334868212434980635", "13583140 156 18336277829027795955", "13878862 14 18262504928442395205", "13955234 65 18410298038151514155", "14856354 85 15577792399956178640", "15420108 30 18129647729858791318", "15842332 3 17988632052108351247", "17876694 64 17773324439199618099", "17980427 23 17560784524929120566", "1813 80 18127701417609501774", "19765921 60 17842278356614712840", "19784866 34 18126848433004487113", "21033648 29 17603578643618363997", "21041028 32 18265053518188960028", "21049683 271 18261409823060440774", "21304303 282 17119694785618455342", "21344244 78 18271518702574083211", "21524375 3 17911800489871863732", "21641784 216 17898875456526797470", "21731228 192 17829040253954680784", "2255824 54 18341896324523344638", "22849341 161 18126862507438145259", "23419403 2 17825916322756327508", "23559900 14 17603311444870345199", "25147074 1 17917702552958742079", "3091708 16 9359273323758481696", "3886686 26 17189218005745705224", "394222 165 18129945714088608946", "4409770 3 17327178745417895045", "474 4 18195807586058491081", "49207404 50 17899712437772105161", "5104073 3 18338252513736228667", "621550 5 17678187005315669767", "633830 44 18056769951164261781", "7364860 26 18410006654706142146", "79837 15 17761202619993534058", "81228 2 17541096468449732470", "84936 182 18057320797783752776", "9981440 41 17979064213091213585" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43381, 10, -2 }, { 883, 10, -2 }, { 49, 10, -1 }, { 127, 10, -2 }, { 1342, 10, -2 }, { 22, 10, -2 }, { 7, 10, -2 }, { -104, 10, -2 }, { -244, 10, -2 }, { -994, 10, -2 }, { -41, 10, -2 }, { 88, 10, -2 }, { 11, 10, -2 }, { -46, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 929884, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 241, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 40, 38, 34, 24, 7, 42, 44, 28, 43, 41, 25, 45, 39, 22, 47, 15, 26, 27, 48, 12, 9, 14, 46, 10, 11, 37, 23, 13, 19, 33, 30, 2, 32, 35, 29, 36, 31, 4, 8, 18, 17, 16, 20, 3, 6, 21, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.18", "10 -0.15", "11 0.23", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.57", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.06", "26 0.27", "27 0.37", "28 0.15", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.73", "5 -0.57", "6 0.48", "7 0.14", "8 0.01", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 donor", "1 4 donor", "3 3 5 8 cation", "5 3 5 8 10 11 rings", "6 10 11 12 15 17 18 rings", "6 9 13 14 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }